(E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one

C19H16ClNOS — CID 69307323

IUPAC(E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1sc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C19H16ClNOS/c1-21(2)11-10-16(22)19-18(13-6-4-3-5-7-13)15-12-14(20)8-9-17(15)23-19/h3-12H,1-2H3/b11-10+
InChIKeyVEPXOXNKVUECSW-ZHACJKMWSA-N
MW341.86 g/mol
LogP5.48
Rot. Bonds4

About (E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one

(E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one (PubChem CID 69307323) has the molecular formula C19H16ClNOS and a molecular weight of 341.86 g/mol. Its IUPAC name is (E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
PubChem CID69307323
Molecular FormulaC19H16ClNOS
Molecular Weight341.86 g/mol
Exact Mass341.06
IUPAC Name(E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1sc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C19H16ClNOS/c1-21(2)11-10-16(22)19-18(13-6-4-3-5-7-13)15-12-14(20)8-9-17(15)23-19/h3-12H,1-2H3/b11-10+
InChIKeyVEPXOXNKVUECSW-ZHACJKMWSA-N
XLogP5.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.86
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one (CID 69307323) is (E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1sc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of (E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is VEPXOXNKVUECSW-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H16ClNOS/c1-21(2)11-10-16(22)19-18(13-6-4-3-5-7-13)15-12-14(20)8-9-17(15)23-19/h3-12H,1-2H3/b11-10+.
What are the key properties of (E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one?
(E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 341.86 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5-chloro-3-phenyl-1-benzothiophen-2-yl)-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 69307323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).